Hwang, Sungu and Lee, Kwan Hee and Ryu, Gean Ha and Jang, Yun Hee and Lee, Sang Bok and Lee, Woo Young and Hong, Jong-In and Chung, Doo Soo (2000) Relative Binding Affinities of Alkali Metal Cations to [18]Starand in Methanol: Computational and Experimental Studies. Journal of Organic Chemistry, 65 (2). pp. 536-542. ISSN 0022-3263. http://resolver.caltech.edu/CaltechAUTHORS:20170427-093910923
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Abstract
The binding affinity and selectivity of a new ionophore, [1_8]starand (1), toward alkali metal cations in methanol were examined through NMR titration experiments and free energy perturbation (FEP) and molecular dynamics simulations. The preference was determined to be K^+ > Rb^+ > Cs^+ > Na^+ ≫ Li^+ in both FEP simulations and NMR experiments. The FEP simulation results were able to predict the relative binding free energies with errors less than 0.13 kcal/mol, except for the case between Li^+ and Na^+. The cation selectivity was rationalized by analyzing the radial distribution functions of the M−O and M−C distances of free metal cations in methanol and those of metal−ionophore complexes in methanol.
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| Additional Information: | © 2000 American Chemical Society. Received 20 September 1999. Published online 30 December 1999. Published in print 1 January 2000. This work was supported by the Korea Science and Engineering Foundation (KOSEF 96-0501-08-01-3), and the Basic Science Research Institute Program (BSRI-97-3416, 3418). S.H. acknowledges a postdoctoral research fellowship from the Korea Research Foundation. | |||||||||
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| Record Number: | CaltechAUTHORS:20170427-093910923 | |||||||||
| Persistent URL: | http://resolver.caltech.edu/CaltechAUTHORS:20170427-093910923 | |||||||||
| Official Citation: | Relative Binding Affinities of Alkali Metal Cations to [18]Starand in Methanol: Computational and Experimental Studies Sungu Hwang, Kwan Hee Lee, Gean Ha Ryu, Yun Hee Jang, Sang Bok Lee, Woo Young Lee, Jong-In Hong, and Doo Soo Chung The Journal of Organic Chemistry 2000 65 (2), 536-542 DOI: 10.1021/jo991480j | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 76990 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 27 Apr 2017 22:21 | |||||||||
| Last Modified: | 22 May 2017 16:47 |
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